GENERAL INFO

Title: 000054211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.229895461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 -2.8037 -1.1240 3.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2612 -121.2668 -131.7260 1.5062 0.0594 -4.3536

JOB |

Energies

Energy Value Units
SCF Done: -744.229953588 Eh
Zero-point correction 0.256051 Eh
Thermal correction to Energy 0.271059 Eh
Thermal correction to Enthalpy 0.272003 Eh
Thermal correction to Gibbs Free Energy 0.213124 Eh
Sum of electronic and zero-point Energies -743.973903 Eh
Sum of electronic and thermal Energies -743.958895 Eh
Sum of electronic and thermal Enthalpies -743.957951 Eh
Sum of electronic and thermal Free Energies -744.016830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3218 -2.8362 0.9888 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6698 -117.2598 -131.2323 -2.7150 0.4691 4.0170

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